6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile

C35H37ClN6O2 — CID 171412976

About 6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile

6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile (PubChem CID 171412976) has the molecular formula C35H37ClN6O2 and a molecular weight of 609.17 g/mol. Its IUPAC name is 6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile
• PubChem CID: 171412976
• Molecular Formula: C35H37ClN6O2
• Molecular Weight: 609.17 g/mol
• Exact Mass: 608.27
• IUPAC Name: 6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile
• SMILES: [C-]#[N+]C[C@H]1CN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4CCCC5)c(Cl)cc23)CCN1C(=O)C=C
• InChI: InChI=1S/C35H37ClN6O2/c1-4-33(43)42-16-15-41(21-25(42)20-38-2)34-29-17-31(36)28(27-13-7-10-23-9-5-6-12-26(23)27)18-32(29)39-35(30(34)19-37)44-22-24-11-8-14-40(24)3/h4,7,10,13,17-18,24-25H,1,5-6,8-9,11-12,14-16,20-22H2,3H3/t24-,25-/m0/s1
• InChIKey: WNRAIRUOCMIVKK-DQEYMECFSA-N
• XLogP: 5.90
• TPSA: 77.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.17
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile (CID 171412976) is 6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile is [C-]#[N+]C[C@H]1CN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4CCCC5)c(Cl)cc23)CCN1C(=O)C=C.

What is the InChIKey of 6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile?

The InChIKey is WNRAIRUOCMIVKK-DQEYMECFSA-N. The full InChI is InChI=1S/C35H37ClN6O2/c1-4-33(43)42-16-15-41(21-25(42)20-38-2)34-29-17-31(36)28(27-13-7-10-23-9-5-6-12-26(23)27)18-32(29)39-35(30(34)19-37)44-22-24-11-8-14-40(24)3/h4,7,10,13,17-18,24-25H,1,5-6,8-9,11-12,14-16,20-22H2,3H3/t24-,25-/m0/s1.

What are the key properties of 6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile?

6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile has a molecular weight of 609.17 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 171412976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).